CID 160520202

C126H80BBr3IN4O6 — CID 160520202

IUPAC—
SMILESBrc1cc(-c2ccccc2)c2oc3ccccc3c2c1.Brc1cc(I)c2oc3ccccc3c2c1.Brc1ccc2oc3ccccc3c2c1.O[B]Oc1ccccc1.c1ccc(-c2cc(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)ccc43)cc3c2oc2ccccc23)cc1.c1ccc(-n2c3ccccc3c3cc(-c4ccc5[nH]c6ccccc6c5c4)ccc32)cc1
InChIInChI=1S/C48H30N2O.C30H20N2.C18H11BrO.C12H6BrIO.C12H7BrO.C6H6BO2/c1-3-13-31(14-4-1)39-29-35(30-42-38-19-9-12-22-47(38)51-48(39)42)50-44-21-11-8-18-37(44)41-28-33(24-26-46(41)50)32-23-25-45-40(27-32)36-17-7-10-20-43(36)49(45)34-15-5-2-6-16-34;1-2-8-22(9-3-1)32-29-13-7-5-11-24(29)26-19-21(15-17-30(26)32)20-14-16-28-25(18-20)23-10-4-6-12-27(23)31-28;19-13-10-15(12-6-2-1-3-7-12)18-16(11-13)14-8-4-5-9-17(14)20-18;13-7-5-9-8-3-1-2-4-11(8)15-12(9)10(14)6-7;13-8-5-6-12-10(7-8)9-3-1-2-4-11(9)14-12;8-7-9-6-4-2-1-3-5-6/h1-30H;1-19,31H;1-11H;1-6H;1-7H;1-5,8H
InChIKeyWPLCVCHTQPJIEI-UHFFFAOYSA-N
MW2123.48 g/mol
LogP37.11
Rot. Bonds9

About CID 160520202

CID 160520202 (PubChem CID 160520202) has the molecular formula C126H80BBr3IN4O6 and a molecular weight of 2123.48 g/mol.

Molecular Properties

Compound NameCID 160520202
PubChem CID160520202
Molecular FormulaC126H80BBr3IN4O6
Molecular Weight2123.48 g/mol
Exact Mass2119.28
IUPAC Name—
SMILESBrc1cc(-c2ccccc2)c2oc3ccccc3c2c1.Brc1cc(I)c2oc3ccccc3c2c1.Brc1ccc2oc3ccccc3c2c1.O[B]Oc1ccccc1.c1ccc(-c2cc(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)ccc43)cc3c2oc2ccccc23)cc1.c1ccc(-n2c3ccccc3c3cc(-c4ccc5[nH]c6ccccc6c5c4)ccc32)cc1
InChIInChI=1S/C48H30N2O.C30H20N2.C18H11BrO.C12H6BrIO.C12H7BrO.C6H6BO2/c1-3-13-31(14-4-1)39-29-35(30-42-38-19-9-12-22-47(38)51-48(39)42)50-44-21-11-8-18-37(44)41-28-33(24-26-46(41)50)32-23-25-45-40(27-32)36-17-7-10-20-43(36)49(45)34-15-5-2-6-16-34;1-2-8-22(9-3-1)32-29-13-7-5-11-24(29)26-19-21(15-17-30(26)32)20-14-16-28-25(18-20)23-10-4-6-12-27(23)31-28;19-13-10-15(12-6-2-1-3-7-12)18-16(11-13)14-8-4-5-9-17(14)20-18;13-7-5-9-8-3-1-2-4-11(8)15-12(9)10(14)6-7;13-8-5-6-12-10(7-8)9-3-1-2-4-11(9)14-12;8-7-9-6-4-2-1-3-5-6/h1-30H;1-19,31H;1-11H;1-6H;1-7H;1-5,8H
InChIKeyWPLCVCHTQPJIEI-UHFFFAOYSA-N
XLogP37.11
TPSA112.60 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms141
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002123.48
LogP ≤ 537.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 160520202?
The IUPAC name of CID 160520202 (CID 160520202) is not available.
What is the SMILES notation for CID 160520202?
The canonical SMILES for CID 160520202 is Brc1cc(-c2ccccc2)c2oc3ccccc3c2c1.Brc1cc(I)c2oc3ccccc3c2c1.Brc1ccc2oc3ccccc3c2c1.O[B]Oc1ccccc1.c1ccc(-c2cc(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)ccc43)cc3c2oc2ccccc23)cc1.c1ccc(-n2c3ccccc3c3cc(-c4ccc5[nH]c6ccccc6c5c4)ccc32)cc1.
What is the InChIKey of CID 160520202?
The InChIKey is WPLCVCHTQPJIEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H30N2O.C30H20N2.C18H11BrO.C12H6BrIO.C12H7BrO.C6H6BO2/c1-3-13-31(14-4-1)39-29-35(30-42-38-19-9-12-22-47(38)51-48(39)42)50-44-21-11-8-18-37(44)41-28-33(24-26-46(41)50)32-23-25-45-40(27-32)36-17-7-10-20-43(36)49(45)34-15-5-2-6-16-34;1-2-8-22(9-3-1)32-29-13-7-5-11-24(29)26-19-21(15-17-30(26)32)20-14-16-28-25(18-20)23-10-4-6-12-27(23)31-28;19-13-10-15(12-6-2-1-3-7-12)18-16(11-13)14-8-4-5-9-17(14)20-18;13-7-5-9-8-3-1-2-4-11(8)15-12(9)10(14)6-7;13-8-5-6-12-10(7-8)9-3-1-2-4-11(9)14-12;8-7-9-6-4-2-1-3-5-6/h1-30H;1-19,31H;1-11H;1-6H;1-7H;1-5,8H.
What are the key properties of CID 160520202?
CID 160520202 has a molecular weight of 2123.48 g/mol, XLogP of 37.11, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160520202 is sourced from PubChem (CID 160520202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).